Information card for entry 2219849

Structure parameters

• Chemical name: 3-Benzylidene-6-methoxychroman-4-one
• Formula: C17 H14 O3
• Calculated formula: C17 H14 O3
• SMILES: c1(ccccc1)/C=C1/C(=O)c2cc(ccc2OC1)OC
• Title of publication: 3-Benzylidene-6-methoxychroman-4-one
• Authors of publication: Augustine, T.; Vithiya, Scholastica Mary; Ramkumar, V.; Kanakam, Charles C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2080
• a: 7.2678 ± 0.0002 Å
• b: 8.3151 ± 0.0002 Å
• c: 11.7999 ± 0.0004 Å
• α: 95.964 ± 0.001°
• β: 103.828 ± 0.001°
• γ: 104.042 ± 0.001°
• Cell volume: 661.74 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes